Task 38643161
| Name | shp2_A26_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0918_0 |
| Workunit | 31589773 |
| Created | 7 May 2026, 10:50:11 UTC |
| Sent | 7 May 2026, 10:50:17 UTC |
| Report deadline | 12 May 2026, 10:50:17 UTC |
| Received | 7 May 2026, 11:02:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550955 |
| Run time | 1 min 28 sec |
| CPU time | 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,247.12 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 51.10 MB |
| Peak swap size | 37.15 MB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:00:09 (1880): wrapper (7.9.26016): starting
13:00:09 (1880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
13:00:28 (1880): Library/usr/bin/tar.exe exited; CPU time 0.171875
13:00:28 (1880): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000206FFA8CA90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000206FFA9C850>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000206FFA9CE10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000206FFA9D790>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000206FFA9E190>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
ERROR: Could not find a version that satisfies the requirement pyaml (from versions: none)
ERROR: No matching distribution found for pyaml
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\18\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
self.keywords = parse_config(self.command_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
import yaml
ModuleNotFoundError: No module named 'yaml'
13:01:35 (1880): C:/Windows/system32/cmd.exe exited; CPU time 2.015625
13:01:35 (1880): app exit status: 0x16
13:01:35 (1880): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1044331 bytes.
Dumping objects ->
{3835251} normal block at 0x000002217236C7B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x00000221706F0670, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x00000221706F0520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835218} normal block at 0x00000221706F0600, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x00000221706F0440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835176} normal block at 0x00000221723BA040, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835165} normal block at 0x00000221706DBA00, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x00000221706EDC00, 8 bytes long.
Data: < ep! > 00 00 65 70 21 02 00 00
{3834559} normal block at 0x00000221706DB8D0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000221706ED390, 8 bytes long.
Data: < MAr! > 10 4D 41 72 21 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000221706E1550, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000221706E2780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000221706F59C0, 16 bytes long.
Data: < fop! > 18 66 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000221706F5CE0, 16 bytes long.
Data: <ðeop! > F0 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000221706F0E60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000221706F5790, 16 bytes long.
Data: <Èeop! > C8 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000221706F5C90, 16 bytes long.
Data: < eop! > A0 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221706F5740, 16 bytes long.
Data: <xeop! > 78 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000221706F5880, 16 bytes long.
Data: <Peop! > 50 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000221706F0830, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000221706F61E0, 16 bytes long.
Data: <8ímp! > 38 ED 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000221706F1820, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000221706F5F10, 16 bytes long.
Data: < ímp! > 10 ED 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221706F6050, 16 bytes long.
Data: <èìmp! > E8 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000221706F5EC0, 16 bytes long.
Data: <Àìmp! > C0 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000221706F5830, 16 bytes long.
Data: < ìmp! > 98 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000221706F5510, 16 bytes long.
Data: <pìmp! > 70 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000221706F56F0, 16 bytes long.
Data: <Hìmp! > 48 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000221706F1340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000221706F5650, 16 bytes long.
Data: < ìmp! > 20 EC 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000221706DEC20, 320 bytes long.
Data: <PVop! @ op! > 50 56 6F 70 21 02 00 00 40 13 6F 70 21 02 00 00
{273} normal block at 0x00000221706F5470, 16 bytes long.
Data: <0eop! > 30 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000221706F6280, 16 bytes long.
Data: < eop! > 08 65 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000221706F0DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000221706F5C40, 16 bytes long.
Data: <àdop! > E0 64 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000221706F1460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000221706F5E70, 16 bytes long.
Data: <(dop! > 28 64 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221706F5970, 16 bytes long.
Data: < dop! > 00 64 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221706F54C0, 16 bytes long.
Data: <Øcop! > D8 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000221706F57E0, 16 bytes long.
Data: <°cop! > B0 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000221706F6140, 16 bytes long.
Data: < cop! > 88 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000221706F5A60, 16 bytes long.
Data: <`cop! > 60 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000221706F5BF0, 16 bytes long.
Data: < op! > 90 05 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000221706F0590, 40 bytes long.
Data: <ð[op! @ ;r! > F0 5B 6F 70 21 02 00 00 40 A0 3B 72 21 02 00 00
{259} normal block at 0x00000221706F5330, 16 bytes long.
Data: <@cop! > 40 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000221706F5560, 16 bytes long.
Data: < cop! > 18 63 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000221706F1100, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000221706F5600, 16 bytes long.
Data: <ðbop! > F0 62 6F 70 21 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000221706F62F0, 992 bytes long.
Data: < Vop! op! > 00 56 6F 70 21 02 00 00 00 11 6F 70 21 02 00 00
{91} normal block at 0x00000221706F0FE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000221706ED930, 16 bytes long.
Data: <`ýmp! > 60 FD 6D 70 21 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000221706DFD60, 40 bytes long.
Data: <0Ùnp! à op! > 30 D9 6E 70 21 02 00 00 E0 0F 6F 70 21 02 00 00
{68} normal block at 0x00000221706ED4D0, 16 bytes long.
Data: < êËK÷ > 80 EA CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000221706ED200, 16 bytes long.
Data: <@éËK÷ > 40 E9 CB 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000221706ED1B0, 16 bytes long.
Data: <øWÈK÷ > F8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000221706EDB10, 16 bytes long.
Data: <ØWÈK÷ > D8 57 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000221706EDDE0, 16 bytes long.
Data: <P ÈK÷ > 50 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000221706EDF70, 16 bytes long.
Data: <0 ÈK÷ > 30 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000221706ED480, 16 bytes long.
Data: <à ÈK÷ > E0 02 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000221706EDA20, 16 bytes long.
Data: < ÈK÷ > 10 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000221706ED7A0, 16 bytes long.
Data: <p ÈK÷ > 70 04 C8 4B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000221706EDA70, 16 bytes long.
Data: < ÀÆK÷ > 18 C0 C6 4B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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